(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H14ClF2NO4S — CID 122069300

IUPAC(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1c(Cl)ccc(F)c1F)C(=O)O
InChIInChI=1S/C12H14ClF2NO4S/c1-6(2)5-9(12(17)18)16-21(19,20)11-7(13)3-4-8(14)10(11)15/h3-4,6,9,16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyMGGOMSXIMGTFPB-SECBINFHSA-N
MW341.76 g/mol
LogP2.40
Rot. Bonds6

About (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid

(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122069300) has the molecular formula C12H14ClF2NO4S and a molecular weight of 341.76 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122069300
Molecular FormulaC12H14ClF2NO4S
Molecular Weight341.76 g/mol
Exact Mass341.03
IUPAC Name(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1c(Cl)ccc(F)c1F)C(=O)O
InChIInChI=1S/C12H14ClF2NO4S/c1-6(2)5-9(12(17)18)16-21(19,20)11-7(13)3-4-8(14)10(11)15/h3-4,6,9,16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyMGGOMSXIMGTFPB-SECBINFHSA-N
XLogP2.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 122069300) is (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NS(=O)(=O)c1c(Cl)ccc(F)c1F)C(=O)O.
What is the InChIKey of (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is MGGOMSXIMGTFPB-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClF2NO4S/c1-6(2)5-9(12(17)18)16-21(19,20)11-7(13)3-4-8(14)10(11)15/h3-4,6,9,16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 341.76 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122069300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).